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Beyond the RPA and GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies

npj Computational Materials 2019年第1期5卷 202-224页

作者： Thomas Olsen Christopher e.Patrick Jefferson e.Bates Adrienn Ruzsinszky kristian s.Thygesen Computational Atomic-scale Materials Design(CAMD) Department of PhysicsTechnical University of DenmarkKongens LyngbyDenmark Department of Physics University of WarwickCoventry CV47ALUK A.R.smith Department of Chemistry and Fermentation sciences Appalachian State UniversityBooneNC 28607USA Department of Physics Temple UniversityPhiladelphiaPA 19122USA Center for Nanostructured Graphene(CNG) Department of PhysicsTechnical University of DenmarkKongens LyngbyDenmark

We review the theory and application of adiabatic exchange–correlation(xc)-kernels for ab initio calculations of ground state energies and quasiparticle excitations within the frameworks of the adiabatic connection fluctuation dissipation theorem and Hedin’s equations,*** different xc-kernels,which are all rooted in the homogeneous electron gas,are introduced but hereafter we focus on the specific class of renormalized adiabatic kernels,in particular the rALDA and *** kernels drastically improve the description of short-range correlations as compared to the random phase approximation(RPA),resulting in significantly better correlation *** effect greatly reduces the reliance on error cancellations,which is essential in RPA,and systematically improves covalent bond energies while preserving the good performance of the RPA for dispersive *** quasiparticle energies,the xc-kernels account for vertex corrections that are missing in the GW *** this context,we show that the short-range correlations mainly correct the absolute band positions while the band gap is less affected in agreement with the known good performance of GW for the *** renormalized xc-kernels offer a rigorous extension of the RPA and GW methods with clear improvements in terms of accuracy at little extra computational cost.

关键词： adiabatic kernels quasi

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structural and chemical mechanisms governing stability of inorganic Janus nanotubes

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npj Computational Materials 2021年第1期7卷 380-387页

作者： Felix T.Bölle August e.G.Mikkelsen kristian s.Thygesen Tejs Vegge Ivano e.Castelli Department of energy Conversion and storage Technical University of DenmarkKgs.LyngbyDenmark Department of Physics Technical University of DenmarkKgs.LyngbyDenmark

One-dimensional inorganic nanotubes hold promise for technological applications due to their distinct physical/chemical properties,but so far advancements have been hampered by difficulties in producing single-wall nanotubes with a well-defined *** this work we investigate,based on Density Functional Theory(DFT),the formation mechanism of 135 different inorganic nanotubes formed by the intrinsic self-rolling driving force found in asymmetric 2D Janus *** show that for isovalent Janus sheets,the lattice mismatch between inner and outer atomic layers is the driving force behind the nanotube formation,while in the non-isovalent case it is governed by the difference in chemical bond strength of the inner and outer layer leading to steric *** our pool of candidate structures we have identified more than 100 tubes with a preferred radius below 35Å,which we hypothesize can display distinctive properties compared to their parent 2D *** descriptors have been identified to accelerate the discovery of small-radius tubes and a Bayesian regression approach has been implemented to assess the uncertainty in our predictions on the radius.

关键词： inorganic chemical radius

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Physicochemical aspects of allanite flotation

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Journal of Rare earths 2014年第5期32卷 476-486页

作者： Adam Jordens Chris Marion Olga Kuzmina kristian e.wate.s Department of Mining and Materials engineering McGill University

This paper investigated the physicochemical properties of allanite, a Re-silicate, by measuring zeta potential in the absence and presence of three different flotation collectors （benzohydroxamic acid, sodium oleate and dodecylamine）. This data was then verified by microflotation experiments and with bubble-particle attachment pictures. The investigated properties of allanite were com- pared to those of quartz, a common gangue mineral in many Re deposits. The results of this work indicated that only dodecylamine was able to achieve a selective separation of allanite and quartz. This was accomplished by lowering the dodecylamine dosage so that only quartz was recovered by microflotation.

关键词： allanite flotation surface chemistry zeta potential bubble-particle attachment rare earths

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Quantum point defects in 2D materials-the QPOD database

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npj Computational Materials 2022年第1期8卷 532-547页

作者： Fabian Bertoldo sajid Ali simone Manti kristian s.Thygesen CAMD Computational Atomic-Scale Materials DesignDepartment of PhysicsTechnical University of Denmark2800Kgs.LyngbyDenmark

Atomically thin two-dimensional(2D)materials are ideal host systems for quantum defects as they offer easier characterisation,manipulation and read-out of defect states as compared to bulk *** we introduce the Quantum Point Defect(QPOD)database with more than 1900 defect systems comprising various charge states of 503 intrinsic point defects(vacancies and antisites)in 82 different 2D semiconductors and *** Atomic simulation Recipes(AsR)workflow framework was used to perform density functional theory(DFT)calculations of defect formation energies,charge transition levels,Fermi level positions,equilibrium defect and carrier concentrations,transition dipole moments,hyperfine coupling,and zero-field *** states and photoluminescence spectra were calculated for selected high-spin *** this paper we describe the calculations and workflow behind the QPOD database,present an overview of its content,and discuss some general trends and correlations in the *** analyse the degree of defect tolerance as well as intrinsic dopability of the host materials and identify promising defects for quantum technological *** database is freely available and can be browsed via a web-app interlinked with the Computational 2D Materials Database(C2DB).

关键词： database Quantum point

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Data-driven discovery of 2D materials by deep generative models

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npj Computational Materials 2022年第1期8卷 2218-2225页

作者： Peder Lyngby kristian sommer Thygesen Computational Atomic-scale Materials Design(CAMD) Department of PhysicsTechnical University of Denmark2800Kgs.LyngbyDenmark

efficient algorithms to generate candidate crystal structures with good stability properties can play a key role in data-driven materials ***,we show that a crystal diffusion variational autoencoder(CDVAe)is capable of generating two-dimensional(2D)materials of high chemical and structural diversity and formation energies mirroring the training ***,we train the CDVAe on 26152D materials with energy above the convex hullΔH_(hull)eV/atom,and generate 5003 materials that we relax using density functional theory(DFT).We also generate 14192 new crystals by systematic element substitution of the training *** find that the generative model and lattice decoration approach are complementary and yield materials with similar stability properties but very different crystal structures and chemical *** total we find 11630 predicted new 2D materials,where 8599 of these haveΔH_(hull)eV/atom as the seed structures,while 2004 are within 50 meV of the convex hull and could potentially be *** relaxed atomic structures of all the materials are available in the open Computational 2D Materials Database(C2DB).Our work establishes the CDVAe as an efficient and reliable crystal generation machine,and significantly expands the space of 2D materials.

关键词： crystal convex stability

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Application of the health risk assessment of acetochlor in the development of water quality criteria

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Journal of environmental sciences 2021年第12期33卷 48-54页

作者： Wei An Chenhui sang kristian Marienlund Jensen Peter Borgen sørensen Bin Zhang Min Yang Key Laboratory of Drinking water science and Technology Research Center for Eco-Environmental SciencesChinese Academy of SciencesBeijing 100085China sino-Danish College University of Chinese Academy of SciencesBeijing 100190China Department of Bioscience Aarhus UniversityVejlsovej 25PO BOX 314SilkeborgDenmark University of Chinese Academy of sciences Beijing 100049China Department of Mathematical sciences Tsinghua UniversityBeijing 100084China

Acetochlor is a widely used herbicide in agricultural production. studies have shown that acetochlor has obvious environmental hormone effects, and long-term exposure may pose a threat to human health. To quantify the hazards of acetochlor in drinking water, a health risk assessment of acetochlor was conducted in major cities of China based on the data of acetochlor residue concentrations in drinking water. The approach of the species sensitivity Distributions(ssD) method is used to extrapolate from animal testing data to reflect worst case human toxicity. Results show that hazard quotients related to acetochlor residues in drinking water for different age groups range from 1.94 × 10-4 to 6.13 × 10-4, so, there are no indication of human risk. Compared to the total estimated hazard quotient from oral intake of acetochlor, the chronic exposure imputed to acetochlor residues in drinking water in China accounts for 0.4%. This paper recommends 0.02 mg/L to be the maximum acetochlor residue concentration level in drinking water and source water criteria.

关键词： Acetochlor Drinking water source water Contribution rate species sensitivity distributions(ssD)

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Towards fully automated GW band structure calculations:What we can learn from 60.000 self-energy evaluationsTowards fully automated GW band structure calculations:What we can learn from 60.000 self-energy evaluations

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npj Computational Materials 2021年第1期7卷 189-197页

作者： Asbjørn Rasmussen Thorsten Deilmann kristian sThygesen CAMD Department of PhysicsTechnical University of Denmark2800 Kongens LyngbyDenmark Center for Nanostructured Graphene(CNG) Technical University of Denmark2800 Kongens LyngbyDenmark Institut für Festkörpertheorie Westfälische Wilhelms-Universität Münster48149 MünsterGermany

We analyze a data set comprising 370 GW band structures of two-dimensional(2D)materials covering 14 different crystal structures and 52 chemical *** band structures contain a total of 61716 quasiparticle(QP)energies obtained from plane-wavebased one-shot G0W0@PBe calculations with full frequency *** investigate the distribution of key quantities,like the QP self-energy corrections and QP weights,and explore their dependence on chemical composition and magnetic *** linear QP approximation is identified as a significant error source and we propose schemes for controlling and drastically reducing this error at low computational *** analyze the reliability of the 1/N basis set extrapolation and find that is well-founded with a narrow distribution of coefficients of determination(r^(2))peaked very close to ***,we explore the accuracy of the scissors operator approximation and conclude that its validity is very *** work represents a step towards the development of automatized workflows for high-throughput G0W0 band structure calculations for solids.

关键词： structure approximation weights

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Risk of pacemaker implantation after femur fracture in patients with and without a history syncope: a Danish nationwide registry-based follow-up study

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Journal of Geriatric Cardiology 2022年第9期19卷 712-718页

作者： sara LK Clemmensen kristian Kragholm Bhupendar Tayal Christian Torp-Pedersen søren Kold Peter søgaard sam Riahi Department of Cardiology Aalborg University HospitalAalborgDenmark Unit of Clinical Biostatistics and epi-demiology Aalborg University HospitalAalborgDenmark Department of Clinical epidemiology Aalborg University HospitalAalborgDenmark Department of Orthopedics Aalborg University HospitalAalborgDenmark Depart-ment of Clinical Institute Aalborg University HospitalAalborgDenmark

BACKGROUND It has previously been described that fall-associated injuries including fractures are commonly observed among patients with ***,knowledge on the risk of pacemaker implantation after admission due to femur fracture from large population-based epidemiologic data is ***,we investigated the risk of pacemaker implanta-tion following femur fracture in patients with and without a history of previous *** All patients with femur fracture between 2005-2017 were identified using the Danish Nationwide Patient *** these,patients already having a pacemaker were *** outcome was one-year risk of pacemaker implanta-tion and secondary outcome was one-year all-cause *** logistic regression was used to obtain absolute and relative risks of the study endpoint in relation to patients with versus without history of syncope and standardized to the age,sex,selected comorbidity and pharmacotherapy distribution of all *** Of 93,093 patients with femur fracture,5508(5.9%)had a history of syncope within five *** with prior syn-cope were slightly older(84 vs.83 years),more often male(33.6%vs.29.4%),and had more often comorbidities relative to those without history of ***-cause mortality was significantly higher among those with previous history of syncope com-pared to those without previous syncope(29.9%vs.28.6%,P=0.021).The relative mortality risk was 1.05(95%CI:1.01−1.09,P=0.021).A total of 695(0.8%)patients underwent pacemaker implantation within 5 years following femur fracture,and a signific-antly higher proportion of patients with syncope had a pacemaker implanted within one year(1.6%vs.0.7%,Pelative risk,2.01[95%CI:1.55−2.46]).CONCLUsIONs In patients with femur fracture,a history of syncope was significantly associated with a higher one-year risk of pacemaker implantation.

关键词： patients syncope injuries

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Disaster Knowledge Gaps: exploring the Interface Between science and Policy for Disaster Risk Reduction in europe

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International Journal of Disaster Risk science 2020年第1期11卷 1-12页

作者： Kristoffer Albris kristian Cedervall Lauta emmanuel Raju Department of Anthropology Faculty of Social Scienceand COPE–Copenhagen Center for Disaster ResearchUniversity of Copenhagen1353 CopenhagenDenmark Center for International Law Conflict and CrisisFaculty of Lawand COPE–Copenhagen Center for Disaster ResearchUniversity of Copenhagen2300 CopenhagenDenmark Global Health section Faculty of Health and Medical Scienceand COPE–Copenhagen Center for Disaster ResearchUniversity of Copenhagen1353 CopenhagenDenmark African Centre for Disaster studies Unit for Environmental Sciences and ManagementNorth-West UniversityPotchefstroom 2531South Africa

expert scientific knowledge is fast becoming an integral part of disaster management, and, in the process, is changing the role of science for the reduction of disaster risks at the policy level. Yet science and policy operate in different domains between which there are often competing interests and modes of valuing knowledge. Based on research done as part of the research project enhancing synergies for Disaster Prevention in the european Union(esPRessO), we discuss three major issues facing european Union member states with respect to the interface between science and policy for disaster risk reduction:knowledge transfer, disaster expertise, and risk *** doing so, we hone in on three gaps: an epistemological gap, an institutional gap, and a strategic gap. We argue that these gaps can help explain underlying systematic challenges for the integration between science and policy for disaster risk reduction. These gaps need to be addressed by focusing on changes at the governance level.

关键词： Disaster governance Disaster risk reduction europe Knowledge sharing Risk expertise science-policy interface

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exploring saussure’s Analogy between Linguistic and Monetary signs

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Language and semiotic studies 2022年第1期8卷 114-122页

作者： kristian Bankov New Bulgarian University Bulgaria

Beginning with a few of saussure’s ideas from Course of General Linguistics;the author tracks the development of money as signs fulfilling their pecuniary *** principle of the arbitrariness of linguistic signs,postulated in Course,is the leading concept under which all forms of money are grouped for *** its evolution from the primitive consumable forms such as salt,leather and grain to the last abstract forms of accountable digital writing,the money sign is increasing its level of arbitrariness between signifier and signified value and thus becomes “better for thinking” (Levy-strauss) and *** second part of the paper considers the main contributions to the field of semiotics pertaining to money and economic value,and thus highlights the originality of the model,in which the arbitrariness of monetary signs and the scarcity of money tokens in circulation form the model’s *** author’s analysis,applying the dyadic sign,reveals the relationship between the value or meaning of a monetary sign and the temporal dimension of our *** article concludes with some hypotheses about the homology between the primordial finitude of human temporality (Heidegger) and the principle of scarcity/finitude of money in circulation as a condition of their value.

关键词： arbitrariness money sign fungibility scarcity sign production

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